ChemSpider 2D Image | N-Methylcyclohexanemethanamine | C8H17N

N-Methylcyclohexanemethanamine

  • Molecular FormulaC8H17N
  • Average mass127.227 Da
  • Monoisotopic mass127.136101 Da
  • ChemSpider ID104801

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(Cyclohexylmethyl)(methyl)amine
1-Cyclohexyl-N-methylmethanamin [German] [ACD/IUPAC Name]
1-Cyclohexyl-N-methylmethanamine [ACD/IUPAC Name]
1-Cyclohexyl-N-méthylméthanamine [French] [ACD/IUPAC Name]
25756-29-0 [RN]
Cyclohexanemethanamine, N-methyl- [ACD/Index Name]
MFCD01734787 [MDL number]
N-(cyclohexylmethyl)-N-methylamine
N-Methylcyclohexanemethanamine
(cyclohexylmethyl)methylamine
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2070278 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.8±0.1 g/cm3
    Boiling Point: 160.8±8.0 °C at 760 mmHg
    Vapour Pressure: 2.3±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.7±3.0 kJ/mol
    Flash Point: 41.3±9.3 °C
    Index of Refraction: 1.444
    Molar Refractivity: 40.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): -0.81
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.69
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 12 Å2
    Polarizability: 16.1±0.5 10-24cm3
    Surface Tension: 28.2±3.0 dyne/cm
    Molar Volume: 152.8±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5917
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28088 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-005  atm-m3/mole
   Group Method:   1.69E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.159E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -2.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8408
   Biowin2 (Non-Linear Model)     :   0.9099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9424  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5278
   Biowin6 (MITI Non-Linear Model):   0.5175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3992
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  177 Pa (1.33 mm Hg)
  Log Koa (Koawin est  ): 5.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-008 
       Octanol/air (Koa) model:  5.82E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.11E-007 
       Mackay model           :  1.35E-006 
       Octanol/air (Koa) model:  4.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.6241 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.82E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  539
      Log Koc:  2.732 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.293 (BCF = 19.63)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      40.23  hours   (1.676 days)
    Half-Life from Model Lake :      533.4  hours   (22.23 days)

 Removal In Wastewater Treatment:
    Total removal:               4.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.25  percent
    Total to Air:                0.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.344           3            1000       
   Water     26.4            360          1000       
   Soil      73.1            720          1000       
   Sediment  0.213           3.24e+003    0          
     Persistence Time: 434 hr

    Click to predict properties on the Chemicalize site


    Advertisement